N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine

C18H22N2O3 — CID 119126436

IUPACN-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
SMILESCOc1ccc(CNC(C)CCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O3/c1-14(8-9-15-6-4-3-5-7-15)19-13-16-10-11-18(23-2)17(12-16)20(21)22/h3-7,10-12,14,19H,8-9,13H2,1-2H3
InChIKeyDISXYKDORIJUQA-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.71
Rot. Bonds8

About N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine

N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine (PubChem CID 119126436) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
PubChem CID119126436
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC NameN-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
SMILESCOc1ccc(CNC(C)CCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O3/c1-14(8-9-15-6-4-3-5-7-15)19-13-16-10-11-18(23-2)17(12-16)20(21)22/h3-7,10-12,14,19H,8-9,13H2,1-2H3
InChIKeyDISXYKDORIJUQA-UHFFFAOYSA-N
XLogP3.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
CID 43499927
(2R)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-4-phenylbutan-2-amine
CID 51989816
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 43182145
3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 103700869
2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 61462693
N-[(4-methoxy-3-nitrophenyl)methyl]-3-phenoxypropan-1-amine
CID 119126588
N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229963
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280
N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
CID 119124848
N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 119126541

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine (CID 119126436) is N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine is COc1ccc(CNC(C)CCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine?
The InChIKey is DISXYKDORIJUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-14(8-9-15-6-4-3-5-7-15)19-13-16-10-11-18(23-2)17(12-16)20(21)22/h3-7,10-12,14,19H,8-9,13H2,1-2H3.
What are the key properties of N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine?
N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine has a molecular weight of 314.39 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 119126436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).